N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide

C20H20ClF2N5O2 — CID 164540625

IUPACN-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
SMILESCN(F)/C(N)=N/Cc1ccc2c(c1)CCC2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H20ClF2N5O2/c1-28(23)20(24)25-10-11-2-5-14-12(8-11)3-7-17(14)27-19(30)18(29)26-13-4-6-15(21)16(22)9-13/h2,4-6,8-9,17H,3,7,10H2,1H3,(H2,24,25)(H,26,29)(H,27,30)
InChIKeyTUDBEYRLPVZMGK-UHFFFAOYSA-N
MW435.86 g/mol
LogP2.85
Rot. Bonds4

About N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide

N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide (PubChem CID 164540625) has the molecular formula C20H20ClF2N5O2 and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
PubChem CID164540625
Molecular FormulaC20H20ClF2N5O2
Molecular Weight435.86 g/mol
Exact Mass435.13
IUPAC NameN-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
SMILESCN(F)/C(N)=N/Cc1ccc2c(c1)CCC2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H20ClF2N5O2/c1-28(23)20(24)25-10-11-2-5-14-12(8-11)3-7-17(14)27-19(30)18(29)26-13-4-6-15(21)16(22)9-13/h2,4-6,8-9,17H,3,7,10H2,1H3,(H2,24,25)(H,26,29)(H,27,30)
InChIKeyTUDBEYRLPVZMGK-UHFFFAOYSA-N
XLogP2.85
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chloro-3-fluorophenyl)-N-[2-(diaminomethylideneamino)cyclopentyl]oxamide
CID 78129283
[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-(N'-methylcarbamimidoyl)azanide;uranium
CID 167407529
N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid
CID 145018853
N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 166451586
[(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate
CID 154721030
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxamide
CID 46198843
N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 155396740
N'-(4-ethoxyphenyl)-N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]oxamide
CID 95307520
N-[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-N'-[3-(methoxymethyl)phenyl]oxamide
CID 95615042
N-[5-(nitrosomethyl)-2,3-dihydro-1H-inden-1-yl]propanamide
CID 91202520
N'-(4-chloro-3-fluorophenyl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxamide
CID 46200212

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The IUPAC name of N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide (CID 164540625) is N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide.
What is the SMILES notation for N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The canonical SMILES for N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide is CN(F)/C(N)=N/Cc1ccc2c(c1)CCC2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The InChIKey is TUDBEYRLPVZMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O2/c1-28(23)20(24)25-10-11-2-5-14-12(8-11)3-7-17(14)27-19(30)18(29)26-13-4-6-15(21)16(22)9-13/h2,4-6,8-9,17H,3,7,10H2,1H3,(H2,24,25)(H,26,29)(H,27,30).
What are the key properties of N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide has a molecular weight of 435.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide is sourced from PubChem (CID 164540625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).